3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

C23H19F3N6O4 — CID 117077031

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N6O2.C2HF3O2/c22-19(28)12-2-4-18-13(7-12)8-14(10-29-18)20-25-16-3-1-11(9-17(16)26-20)15-5-6-24-21(23)27-15;3-2(4,5)1(6)7/h1-7,9,14H,8,10H2,(H2,22,28)(H,25,26)(H2,23,24,27);(H,6,7)
InChIKeyMUZSREYNRNIIHZ-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.05
Rot. Bonds3

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077031) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077031
Molecular FormulaC23H19F3N6O4
Molecular Weight500.44 g/mol
Exact Mass500.14
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N6O2.C2HF3O2/c22-19(28)12-2-4-18-13(7-12)8-14(10-29-18)20-25-16-3-1-11(9-17(16)26-20)15-5-6-24-21(23)27-15;3-2(4,5)1(6)7/h1-7,9,14H,8,10H2,(H2,22,28)(H,25,26)(H2,23,24,27);(H,6,7)
InChIKeyMUZSREYNRNIIHZ-UHFFFAOYSA-N
XLogP3.05
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 117077031) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MUZSREYNRNIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2.C2HF3O2/c22-19(28)12-2-4-18-13(7-12)8-14(10-29-18)20-25-16-3-1-11(9-17(16)26-20)15-5-6-24-21(23)27-15;3-2(4,5)1(6)7/h1-7,9,14H,8,10H2,(H2,22,28)(H,25,26)(H2,23,24,27);(H,6,7).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).